Results 61 to 70 of about 112,364 (305)
A Brief Compendium of Time-Dependent Density Functional Theory [PDF]
Brazilian Journal of Physics, 2013 Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Carsten A. Ullrich, Zeng-hui Yang
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Exploring lipid diversity and minimalism to define membrane requirements for synthetic cells
FEBS Letters, EarlyView.Designing the lipid membrane of synthetic cells is a complex task, in which its various roles (among them solute transport, membrane protein support, and self‐replication) should all be integrated. In this review, we report the latest top‐down and bottom‐up advances and discuss compatibility and complexity issues of current engineering approaches ...
Sergiy Gan +2 more
wiley +1 more source
Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
Journal of Saudi Chemical Society, 2016 The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi +3 more
doaj +1 more source
Physics Letters B, 2020 The time-dependent covariant density functional theory in 3D lattice space has been developed and applied to investigate the microscopic dynamics of the linear-chain cluster states for carbon isotopes in the reactions 4He+8Be and 4He+10Be without any ...
Z.X. Ren, P.W. Zhao, J. Meng
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Charge transfer in time-dependent density functional theory [PDF]
Journal of Physics: Condensed Matter, 2017 19 pages, 7 figures, review to appear in J. Phys.
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Time-dependent density-functional theory for open systems [PDF]
Physical Review B, 2007 16 pages, 12 ...
Chen, G +4 more
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FEBS Letters, EarlyView.Spinal muscular atrophy (SMA) is a genetic disease affecting motor neurons. Individuals with SMA experience mitochondrial dysfunction and oxidative stress. The aim of the study was to investigate the effect of an antioxidant and neuroprotective substance, ergothioneine (ERGO), on an SMNΔ7 mouse model of SMA.
Francesca Cadile +8 more
wiley +1 more source
NanomaterialsWe report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24
Domenico Corona +4 more
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Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene
New Journal of Physics, 2018 We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double
P Mocci, R Cardia, G Cappellini
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Antibacterial activities, DFT and QSAR studies of quinazolinone compounds
Bulletin of the Chemical Society of Ethiopia, 2016 The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri).
A. G. Al-Sehemi +3 more
doaj +1 more source